1-({[2-(3,4-dimethylphenyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase ID: 854453
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C(=O)(C1CCN(CC(=O)NCCc2cc(c(cc2)C)C)CC1)N
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H27N3O2/c1-13-3-4-15(11-14(13)2)5-8-20-17(22)12-21-9-6-16(7-10-21)18(19)23/h3-4,11,16H,5-10,12H2,1-2H3,(H2,19,23)(H,20,22)
• InChIKey: GDGZZWCFUYVJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[2-(3,4-dimethylphenyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({[2-(3,4-dimethylphenyl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-(2-{[2-(3,4-dimethylphenyl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.688756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.646552
• LogD (pH = 7.4): 1.0094688
• Log P: 1.3910314
• Molar Refractivity: 92.4457 cm^3
• Polarizability: 35.484985 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -3.09
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6